tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

C31H46N4O9SSi — CID 11308428

IUPACtert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C#N)(N(C)S(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C31H46N4O9SSi/c1-21-17-34(27(37)35(25(21)36)28(38)43-29(2,3)4)26-24(44-46(10,11)30(5,6)7)31(20-32,33(8)45(9,39)40)23(42-26)19-41-18-22-15-13-12-14-16-22/h12-17,23-24,26H,18-19H2,1-11H3/t23-,24+,26-,31-/m1/s1
InChIKeyORBDEXFTVBIREA-JAMCOLSMSA-N
MW678.88 g/mol
LogP3.76
Rot. Bonds9

About tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate

tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 11308428) has the molecular formula C31H46N4O9SSi and a molecular weight of 678.88 g/mol. Its IUPAC name is tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
PubChem CID11308428
Molecular FormulaC31H46N4O9SSi
Molecular Weight678.88 g/mol
Exact Mass678.28
IUPAC Nametert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C#N)(N(C)S(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C31H46N4O9SSi/c1-21-17-34(27(37)35(25(21)36)28(38)43-29(2,3)4)26-24(44-46(10,11)30(5,6)7)31(20-32,33(8)45(9,39)40)23(42-26)19-41-18-22-15-13-12-14-16-22/h12-17,23-24,26H,18-19H2,1-11H3/t23-,24+,26-,31-/m1/s1
InChIKeyORBDEXFTVBIREA-JAMCOLSMSA-N
XLogP3.76
TPSA159.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-(methanesulfonamido)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 11181412
tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 102309115
[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11664570
5-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-N,N-dimethyl-5-oxopentanamide
CID 56641628
tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate
CID 53497170
3-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid
CID 137326733
1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10627755
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-phenylmethoxyoxolane-3-carbonitrile
CID 10577122
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11479329
2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 137326877
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate (CID 11308428) is tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C#N)(N(C)S(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is ORBDEXFTVBIREA-JAMCOLSMSA-N. The full InChI is InChI=1S/C31H46N4O9SSi/c1-21-17-34(27(37)35(25(21)36)28(38)43-29(2,3)4)26-24(44-46(10,11)30(5,6)7)31(20-32,33(8)45(9,39)40)23(42-26)19-41-18-22-15-13-12-14-16-22/h12-17,23-24,26H,18-19H2,1-11H3/t23-,24+,26-,31-/m1/s1.
What are the key properties of tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate?
tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 678.88 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 11308428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).